(2R)-2-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

C19H33NO5 — CID 87661818

IUPAC(2R)-2-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCC(C)C1CC[C@@H](C)C[C@H]1[C@@](CC=O)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H33NO5/c1-12(2)14-8-7-13(3)11-15(14)19(9-10-21,16(22)23)20-17(24)25-18(4,5)6/h10,12-15H,7-9,11H2,1-6H3,(H,20,24)(H,22,23)/t13-,14?,15-,19-/m1/s1
InChIKeyZLTBQJLQZNARAM-IEUGYZJKSA-N
MW355.48 g/mol
LogP3.63
Rot. Bonds6

About (2R)-2-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

(2R)-2-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (PubChem CID 87661818) has the molecular formula C19H33NO5 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2R)-2-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
PubChem CID87661818
Molecular FormulaC19H33NO5
Molecular Weight355.48 g/mol
Exact Mass355.24
IUPAC Name(2R)-2-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCC(C)C1CC[C@@H](C)C[C@H]1[C@@](CC=O)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H33NO5/c1-12(2)14-8-7-13(3)11-15(14)19(9-10-21,16(22)23)20-17(24)25-18(4,5)6/h10,12-15H,7-9,11H2,1-6H3,(H,20,24)(H,22,23)/t13-,14?,15-,19-/m1/s1
InChIKeyZLTBQJLQZNARAM-IEUGYZJKSA-N
XLogP3.63
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2R)-2-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]carbamate
CID 129070915
tert-butyl N-(2-methyl-4-oxobutan-2-yl)carbamate
CID 11788901
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 11122480
[1-carboxyoxy-1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] hydrogen carbonate
CID 23105910
tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate
CID 126629581
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 129275336
2-cyclopropyl-2-(methylamino)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropanoic acid
CID 63921129
tert-butyl (2R)-2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]amino]propanoate
CID 67262765
tert-butyl N-[2-methyl-1-[(4-methylcyclohexyl)methylamino]propan-2-yl]carbamate
CID 107249903
tert-butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxypropanoate
CID 66339015
tert-butyl N-[(2S)-2-methoxy-4-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]amino]-4-oxobutyl]carbamate
CID 100664847
tert-butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate
CID 67262844

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-2-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (CID 87661818) is (2R)-2-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is CC(C)C1CC[C@@H](C)C[C@H]1[C@@](CC=O)(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The InChIKey is ZLTBQJLQZNARAM-IEUGYZJKSA-N. The full InChI is InChI=1S/C19H33NO5/c1-12(2)14-8-7-13(3)11-15(14)19(9-10-21,16(22)23)20-17(24)25-18(4,5)6/h10,12-15H,7-9,11H2,1-6H3,(H,20,24)(H,22,23)/t13-,14?,15-,19-/m1/s1.
What are the key properties of (2R)-2-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
(2R)-2-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 355.48 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 87661818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).